USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 132 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 4 THR OG1 : rot -31:sc= 0.0292 USER MOD Single : B 7 HIS : no HD1:sc= -0.975 K(o=-0.98,f=-0.17) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 535 N THR B 4 2.346 3.701 4.519 1.00 0.00 N ATOM 536 CA THR B 4 1.260 4.679 4.614 1.00 0.00 C ATOM 537 C THR B 4 1.251 5.700 3.483 1.00 0.00 C ATOM 538 O THR B 4 0.178 6.019 2.967 1.00 0.00 O ATOM 539 CB THR B 4 1.127 5.402 5.973 1.00 0.00 C ATOM 540 OG1 THR B 4 2.362 5.965 6.414 1.00 0.00 O ATOM 541 CG2 THR B 4 0.559 4.449 7.058 1.00 0.00 C ATOM 0 HA THR B 4 0.381 4.042 4.516 1.00 0.00 H new ATOM 0 HB THR B 4 0.427 6.224 5.819 1.00 0.00 H new ATOM 0 HG1 THR B 4 3.106 5.418 6.087 1.00 0.00 H new ATOM 0 HG21 THR B 4 0.476 4.984 8.004 1.00 0.00 H new ATOM 0 HG22 THR B 4 -0.426 4.096 6.753 1.00 0.00 H new ATOM 0 HG23 THR B 4 1.228 3.597 7.180 1.00 0.00 H new ATOM 549 N ARG B 5 2.444 6.220 3.073 1.00 0.00 N ATOM 550 CA ARG B 5 2.653 7.194 2.019 1.00 0.00 C ATOM 551 C ARG B 5 2.048 6.743 0.677 1.00 0.00 C ATOM 552 O ARG B 5 1.297 7.520 0.081 1.00 0.00 O ATOM 553 CB ARG B 5 4.167 7.570 1.940 1.00 0.00 C ATOM 554 CG ARG B 5 4.504 8.956 1.345 1.00 0.00 C ATOM 555 CD ARG B 5 4.131 10.164 2.222 1.00 0.00 C ATOM 556 NE ARG B 5 4.648 11.418 1.555 1.00 0.00 N ATOM 557 CZ ARG B 5 5.435 12.383 2.134 1.00 0.00 C ATOM 558 NH1 ARG B 5 5.860 12.321 3.430 1.00 0.00 N ATOM 559 NH2 ARG B 5 5.808 13.458 1.375 1.00 0.00 N ATOM 0 H ARG B 5 3.322 5.938 3.510 1.00 0.00 H new ATOM 0 HA ARG B 5 2.109 8.106 2.265 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.584 7.520 2.946 1.00 0.00 H new ATOM 0 HB3 ARG B 5 4.676 6.811 1.346 1.00 0.00 H new ATOM 0 HG2 ARG B 5 5.574 8.994 1.142 1.00 0.00 H new ATOM 0 HG3 ARG B 5 3.994 9.054 0.387 1.00 0.00 H new ATOM 0 HD2 ARG B 5 3.050 10.221 2.349 1.00 0.00 H new ATOM 0 HD3 ARG B 5 4.564 10.058 3.217 1.00 0.00 H new ATOM 0 HE ARG B 5 4.387 11.561 0.580 1.00 0.00 H new ATOM 0 HH11 ARG B 5 5.594 11.530 4.017 1.00 0.00 H new ATOM 0 HH12 ARG B 5 6.444 13.065 3.811 1.00 0.00 H new ATOM 0 HH21 ARG B 5 5.502 13.528 0.405 1.00 0.00 H new ATOM 0 HH22 ARG B 5 6.392 14.190 1.779 1.00 0.00 H new ATOM 573 N ARG B 6 2.313 5.473 0.214 1.00 0.00 N ATOM 574 CA ARG B 6 1.743 4.870 -0.994 1.00 0.00 C ATOM 575 C ARG B 6 0.252 4.568 -0.789 1.00 0.00 C ATOM 576 O ARG B 6 -0.568 4.948 -1.630 1.00 0.00 O ATOM 577 CB ARG B 6 2.482 3.603 -1.551 1.00 0.00 C ATOM 578 CG ARG B 6 2.558 2.357 -0.628 1.00 0.00 C ATOM 579 CD ARG B 6 3.176 1.095 -1.254 1.00 0.00 C ATOM 580 NE ARG B 6 2.142 0.252 -1.972 1.00 0.00 N ATOM 581 CZ ARG B 6 1.972 0.149 -3.331 1.00 0.00 C ATOM 582 NH1 ARG B 6 2.507 1.041 -4.213 1.00 0.00 N ATOM 583 NH2 ARG B 6 1.264 -0.919 -3.823 1.00 0.00 N ATOM 0 H ARG B 6 2.950 4.843 0.702 1.00 0.00 H new ATOM 0 HA ARG B 6 1.885 5.628 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG B 6 1.990 3.306 -2.477 1.00 0.00 H new ATOM 0 HB3 ARG B 6 3.500 3.893 -1.809 1.00 0.00 H new ATOM 0 HG2 ARG B 6 3.136 2.620 0.258 1.00 0.00 H new ATOM 0 HG3 ARG B 6 1.550 2.116 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG B 6 3.958 1.384 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG B 6 3.651 0.499 -0.475 1.00 0.00 H new ATOM 0 HE ARG B 6 1.509 -0.294 -1.388 1.00 0.00 H new ATOM 0 HH11 ARG B 6 3.061 1.826 -3.871 1.00 0.00 H new ATOM 0 HH12 ARG B 6 2.353 0.923 -5.214 1.00 0.00 H new ATOM 0 HH21 ARG B 6 0.878 -1.613 -3.183 1.00 0.00 H new ATOM 0 HH22 ARG B 6 1.124 -1.018 -4.828 1.00 0.00 H new ATOM 597 N HIS B 7 -0.106 3.881 0.350 1.00 0.00 N ATOM 598 CA HIS B 7 -1.417 3.466 0.815 1.00 0.00 C ATOM 599 C HIS B 7 -2.464 4.548 0.636 1.00 0.00 C ATOM 600 O HIS B 7 -3.482 4.255 0.032 1.00 0.00 O ATOM 601 CB HIS B 7 -1.363 2.982 2.293 1.00 0.00 C ATOM 602 CG HIS B 7 -2.670 2.652 2.956 1.00 0.00 C ATOM 603 ND1 HIS B 7 -3.014 1.383 3.328 1.00 0.00 N ATOM 604 CD2 HIS B 7 -3.644 3.476 3.412 1.00 0.00 C ATOM 605 CE1 HIS B 7 -4.159 1.439 3.988 1.00 0.00 C ATOM 606 NE2 HIS B 7 -4.559 2.698 4.061 1.00 0.00 N ATOM 0 H HIS B 7 0.615 3.590 1.011 1.00 0.00 H new ATOM 0 HA HIS B 7 -1.719 2.625 0.191 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -0.730 2.096 2.335 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -0.870 3.754 2.884 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.688 4.548 3.286 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -4.684 0.591 4.402 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -5.406 3.030 4.523 1.00 0.00 H new ATOM 615 N GLU B 8 -2.234 5.800 1.135 1.00 0.00 N ATOM 616 CA GLU B 8 -3.078 6.987 1.075 1.00 0.00 C ATOM 617 C GLU B 8 -3.965 7.096 -0.186 1.00 0.00 C ATOM 618 O GLU B 8 -5.186 7.204 -0.051 1.00 0.00 O ATOM 619 CB GLU B 8 -2.206 8.272 1.307 1.00 0.00 C ATOM 620 CG GLU B 8 -2.912 9.469 1.996 1.00 0.00 C ATOM 621 CD GLU B 8 -3.989 10.126 1.125 1.00 0.00 C ATOM 622 OE1 GLU B 8 -3.640 10.689 0.053 1.00 0.00 O ATOM 623 OE2 GLU B 8 -5.180 10.083 1.538 1.00 0.00 O ATOM 0 H GLU B 8 -1.366 5.999 1.632 1.00 0.00 H new ATOM 0 HA GLU B 8 -3.802 6.891 1.884 1.00 0.00 H new ATOM 0 HB2 GLU B 8 -1.340 7.994 1.908 1.00 0.00 H new ATOM 0 HB3 GLU B 8 -1.829 8.608 0.341 1.00 0.00 H new ATOM 0 HG2 GLU B 8 -3.366 9.127 2.926 1.00 0.00 H new ATOM 0 HG3 GLU B 8 -2.165 10.217 2.263 1.00 0.00 H new ATOM 630 N ARG B 9 -3.373 7.035 -1.425 1.00 0.00 N ATOM 631 CA ARG B 9 -4.046 7.097 -2.727 1.00 0.00 C ATOM 632 C ARG B 9 -4.759 5.783 -3.063 1.00 0.00 C ATOM 633 O ARG B 9 -5.947 5.807 -3.383 1.00 0.00 O ATOM 634 CB ARG B 9 -3.111 7.470 -3.928 1.00 0.00 C ATOM 635 CG ARG B 9 -2.391 8.846 -3.889 1.00 0.00 C ATOM 636 CD ARG B 9 -1.139 8.976 -2.987 1.00 0.00 C ATOM 637 NE ARG B 9 -0.024 8.087 -3.499 1.00 0.00 N ATOM 638 CZ ARG B 9 1.318 8.278 -3.280 1.00 0.00 C ATOM 639 NH1 ARG B 9 1.808 9.325 -2.555 1.00 0.00 N ATOM 640 NH2 ARG B 9 2.203 7.378 -3.810 1.00 0.00 N ATOM 0 H ARG B 9 -2.363 6.936 -1.524 1.00 0.00 H new ATOM 0 HA ARG B 9 -4.767 7.906 -2.607 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.348 6.696 -4.011 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -3.706 7.430 -4.840 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.099 9.101 -4.908 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -3.115 9.595 -3.568 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -0.805 10.013 -2.965 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.391 8.701 -1.963 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.294 7.276 -4.055 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.168 10.008 -2.149 1.00 0.00 H new ATOM 0 HH12 ARG B 9 2.814 9.425 -2.419 1.00 0.00 H new ATOM 0 HH21 ARG B 9 1.861 6.586 -4.354 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.205 7.499 -3.661 1.00 0.00 H new ATOM 654 N ARG B 10 -4.054 4.611 -2.983 1.00 0.00 N ATOM 655 CA ARG B 10 -4.540 3.248 -3.231 1.00 0.00 C ATOM 656 C ARG B 10 -5.801 2.937 -2.401 1.00 0.00 C ATOM 657 O ARG B 10 -6.769 2.399 -2.939 1.00 0.00 O ATOM 658 CB ARG B 10 -3.369 2.248 -2.950 1.00 0.00 C ATOM 659 CG ARG B 10 -3.564 0.759 -3.322 1.00 0.00 C ATOM 660 CD ARG B 10 -2.294 -0.080 -3.058 1.00 0.00 C ATOM 661 NE ARG B 10 -2.560 -1.538 -3.342 1.00 0.00 N ATOM 662 CZ ARG B 10 -2.113 -2.264 -4.415 1.00 0.00 C ATOM 663 NH1 ARG B 10 -1.452 -1.707 -5.466 1.00 0.00 N ATOM 664 NH2 ARG B 10 -2.345 -3.609 -4.389 1.00 0.00 N ATOM 0 H ARG B 10 -3.067 4.613 -2.725 1.00 0.00 H new ATOM 0 HA ARG B 10 -4.846 3.145 -4.272 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -2.489 2.610 -3.482 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -3.140 2.296 -1.885 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.394 0.349 -2.747 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.836 0.682 -4.375 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -1.478 0.277 -3.686 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -1.977 0.044 -2.022 1.00 0.00 H new ATOM 0 HE ARG B 10 -3.134 -2.037 -2.662 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.268 -0.704 -5.479 1.00 0.00 H new ATOM 0 HH12 ARG B 10 -1.140 -2.293 -6.241 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -2.831 -4.028 -3.596 1.00 0.00 H new ATOM 0 HH22 ARG B 10 -2.033 -4.195 -5.163 1.00 0.00 H new ATOM 678 N ARG B 11 -5.819 3.328 -1.088 1.00 0.00 N ATOM 679 CA ARG B 11 -6.862 3.264 -0.083 1.00 0.00 C ATOM 680 C ARG B 11 -8.128 3.883 -0.653 1.00 0.00 C ATOM 681 O ARG B 11 -9.119 3.167 -0.713 1.00 0.00 O ATOM 682 CB ARG B 11 -6.389 3.936 1.232 1.00 0.00 C ATOM 683 CG ARG B 11 -7.333 3.828 2.436 1.00 0.00 C ATOM 684 CD ARG B 11 -7.187 4.955 3.459 1.00 0.00 C ATOM 685 NE ARG B 11 -8.013 4.558 4.656 1.00 0.00 N ATOM 686 CZ ARG B 11 -8.097 5.229 5.849 1.00 0.00 C ATOM 687 NH1 ARG B 11 -7.463 6.415 6.081 1.00 0.00 N ATOM 688 NH2 ARG B 11 -8.854 4.669 6.840 1.00 0.00 N ATOM 0 H ARG B 11 -4.979 3.746 -0.687 1.00 0.00 H new ATOM 0 HA ARG B 11 -7.086 2.229 0.175 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -5.429 3.501 1.511 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -6.213 4.993 1.031 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -8.361 3.813 2.075 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -7.157 2.876 2.936 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -6.142 5.093 3.737 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -7.534 5.902 3.045 1.00 0.00 H new ATOM 0 HE ARG B 11 -8.565 3.705 4.570 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -6.895 6.841 5.349 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -7.557 6.875 6.986 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -9.332 3.782 6.678 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -8.941 5.138 7.742 1.00 0.00 H new ATOM 702 N LYS B 12 -8.120 5.182 -1.112 1.00 0.00 N ATOM 703 CA LYS B 12 -9.234 5.910 -1.734 1.00 0.00 C ATOM 704 C LYS B 12 -10.016 5.026 -2.714 1.00 0.00 C ATOM 705 O LYS B 12 -11.221 4.840 -2.535 1.00 0.00 O ATOM 706 CB LYS B 12 -8.805 7.240 -2.443 1.00 0.00 C ATOM 707 CG LYS B 12 -8.229 8.350 -1.530 1.00 0.00 C ATOM 708 CD LYS B 12 -7.688 9.572 -2.308 1.00 0.00 C ATOM 709 CE LYS B 12 -7.002 10.630 -1.427 1.00 0.00 C ATOM 710 NZ LYS B 12 -6.489 11.752 -2.248 1.00 0.00 N ATOM 0 H LYS B 12 -7.282 5.759 -1.044 1.00 0.00 H new ATOM 0 HA LYS B 12 -9.883 6.187 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS B 12 -8.059 6.999 -3.200 1.00 0.00 H new ATOM 0 HB3 LYS B 12 -9.672 7.643 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS B 12 -9.006 8.683 -0.842 1.00 0.00 H new ATOM 0 HG3 LYS B 12 -7.426 7.930 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS B 12 -6.978 9.225 -3.058 1.00 0.00 H new ATOM 0 HD3 LYS B 12 -8.513 10.042 -2.843 1.00 0.00 H new ATOM 0 HE2 LYS B 12 -7.709 11.008 -0.689 1.00 0.00 H new ATOM 0 HE3 LYS B 12 -6.180 10.172 -0.876 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 -6.031 12.453 -1.631 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 -5.797 11.391 -2.936 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 -7.279 12.201 -2.754 1.00 0.00 H new ATOM 724 N LEU B 13 -9.319 4.433 -3.731 1.00 0.00 N ATOM 725 CA LEU B 13 -9.839 3.531 -4.749 1.00 0.00 C ATOM 726 C LEU B 13 -10.389 2.232 -4.191 1.00 0.00 C ATOM 727 O LEU B 13 -11.538 1.898 -4.480 1.00 0.00 O ATOM 728 CB LEU B 13 -8.869 3.287 -5.921 1.00 0.00 C ATOM 729 CG LEU B 13 -8.603 4.549 -6.807 1.00 0.00 C ATOM 730 CD1 LEU B 13 -9.833 5.475 -7.082 1.00 0.00 C ATOM 731 CD2 LEU B 13 -7.337 5.328 -6.363 1.00 0.00 C ATOM 0 H LEU B 13 -8.319 4.597 -3.848 1.00 0.00 H new ATOM 0 HA LEU B 13 -10.690 4.070 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -7.919 2.929 -5.523 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -9.270 2.493 -6.551 1.00 0.00 H new ATOM 0 HG LEU B 13 -8.399 4.130 -7.792 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -9.525 6.314 -7.706 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -10.609 4.907 -7.596 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -10.224 5.850 -6.136 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -7.197 6.194 -7.010 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -7.457 5.661 -5.332 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -6.466 4.677 -6.435 1.00 0.00 H new ATOM 743 N ALA B 14 -9.597 1.498 -3.356 1.00 0.00 N ATOM 744 CA ALA B 14 -9.960 0.259 -2.681 1.00 0.00 C ATOM 745 C ALA B 14 -11.249 0.418 -1.905 1.00 0.00 C ATOM 746 O ALA B 14 -12.149 -0.412 -2.072 1.00 0.00 O ATOM 747 CB ALA B 14 -8.889 -0.233 -1.695 1.00 0.00 C ATOM 0 H ALA B 14 -8.643 1.787 -3.138 1.00 0.00 H new ATOM 0 HA ALA B 14 -10.069 -0.475 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -9.223 -1.159 -1.227 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -7.957 -0.412 -2.230 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -8.727 0.523 -0.927 1.00 0.00 H new ATOM 753 N ILE B 15 -11.372 1.517 -1.078 1.00 0.00 N ATOM 754 CA ILE B 15 -12.556 1.841 -0.317 1.00 0.00 C ATOM 755 C ILE B 15 -13.714 1.985 -1.298 1.00 0.00 C ATOM 756 O ILE B 15 -14.665 1.216 -1.190 1.00 0.00 O ATOM 757 CB ILE B 15 -12.593 3.039 0.667 1.00 0.00 C ATOM 758 CG1 ILE B 15 -11.344 3.278 1.567 1.00 0.00 C ATOM 759 CG2 ILE B 15 -13.842 2.838 1.564 1.00 0.00 C ATOM 760 CD1 ILE B 15 -10.903 4.730 1.471 1.00 0.00 C ATOM 0 H ILE B 15 -10.617 2.190 -0.946 1.00 0.00 H new ATOM 0 HA ILE B 15 -12.603 1.005 0.380 1.00 0.00 H new ATOM 0 HB ILE B 15 -12.617 3.933 0.044 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -11.578 3.028 2.602 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -10.531 2.621 1.257 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -13.914 3.659 2.277 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -14.737 2.818 0.942 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -13.754 1.895 2.104 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -10.029 4.887 2.103 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -10.650 4.966 0.437 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -11.713 5.379 1.803 1.00 0.00 H new ATOM 772 N GLU B 16 -13.625 2.971 -2.249 1.00 0.00 N ATOM 773 CA GLU B 16 -14.609 3.328 -3.252 1.00 0.00 C ATOM 774 C GLU B 16 -15.281 2.118 -3.922 1.00 0.00 C ATOM 775 O GLU B 16 -16.511 2.077 -3.979 1.00 0.00 O ATOM 776 CB GLU B 16 -14.009 4.303 -4.338 1.00 0.00 C ATOM 777 CG GLU B 16 -15.030 4.950 -5.309 1.00 0.00 C ATOM 778 CD GLU B 16 -14.317 5.468 -6.561 1.00 0.00 C ATOM 779 OE1 GLU B 16 -13.696 6.564 -6.501 1.00 0.00 O ATOM 780 OE2 GLU B 16 -14.390 4.755 -7.598 1.00 0.00 O ATOM 0 H GLU B 16 -12.795 3.560 -2.314 1.00 0.00 H new ATOM 0 HA GLU B 16 -15.394 3.852 -2.707 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -13.471 5.100 -3.825 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -13.276 3.752 -4.927 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -15.788 4.219 -5.590 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -15.547 5.770 -4.811 1.00 0.00 H new